نتایج جستجو برای: solvent effect nmr calculations bmdme affinity
تعداد نتایج: 1902328 فیلتر نتایج به سال:
during natural gas processing, water in natural gas may cause to hydrates formation in pipelines which may lead to serious damages to process equipments. given the problems raised by present of water in natural gas, glycol solvent uses to remove water.in contact of glycol with gas always an amount of btex and voc absorb along with water, which on glycol recovery process, these substances separa...
β-Cyclodextrin (β-CD) dimers have been prepared using the bioorthogonal Staudinger ligation for the first time. In addition to a known linker, methyl 2-(diphenylphosphanyl)terephthalate, a doubly active linker was specifically developed that enabled connection of two β-CD units in a single step and in aqueous/organic media, under mild conditions and with good yields. A three-carbon spacer betwe...
P53 is one of the gene that has important role in human cell cycle and in the human cancers too.Models of codon substitution make it possible to separate mutational biases in the DNA fromselective constraints on the protein, and offer a great advantage over amino acid models forunderstanding the evolutionary process of proteins and protein-coding DNA sequences. In thiswork, we investigated abou...
Self-assembled capsules are hosts that recognize and surround smaller molecule guests of appropriate size, shape, and chemical surfaces. The space available inside is a cage of fixed solvent molecules, many of which are aromatic. These aromatics provide anisotropic shielding to guests, and a map of induced magnetic shielding for the inner space can be obtained through nucleus-independent chemic...
The solvent isotope effects on the reaction catalysed by rat-liver glucokinase have been studied. At low concentrations of glucose and high concentrations of MgATP2there is an inverse solvent isotope effect of 3.5. At high glucose concentrations there is a normal solvent isotope effect of 1.3. In 'HzO there is positive co-operativity with respect to glucose [Storer, A. C. and Cornish-Bowden, A....
Combination of the dithiol N,N'-bis(2-mercaptoethyl)isophthalamide, abbreviated as BDTH2 and as 1, with excess H2SeO3 in aqueous acidic (pH ≈ 1) conditions resulted in precipitation of BDT(S-Se-S) (6), with a (77)Se NMR chemical shift of δ = 675 ppm, and oxidized BDT. When the reaction is conducted under basic conditions Se(IV) is reduced to red Se(0) and oxidized 1. No reaction takes place bet...
We have studied the solvent effect on structures and potential energy surfaces along proton transfer in the ground and the excited states of 7-hydroxyquinoline interacting with an ethanol dimer using ab initio calculations. The proton transfer is forbidden in the ground state not only in vacuum but also in solvents of n-heptane, ethanol, and dimethyl sulfoxide. In the excited state, although th...
MDM2 is a key regulator of the p53 tumor-suppressor protein. Here we study the effect of modifications of a p53 N-terminal fragment on its binding to MDM2, using implicit-solvent MD and MM-GB/SA calculations. We provide interpretation of existing experimental data and predict the effect of mutations on binding. Notably 1) We analyze the effect of regulatory phosphorylations at Ser/Thr residues ...
Bromodomains (BRDs) are epigenetic interaction domains currently recognized as emerging drug targets for development of anticancer or anti-inflammatory agents. In this study, development of a selective ligand of the fifth BRD of polybromo protein-1 (PB1(5)) related to switch/sucrose nonfermenting (SWI/SNF) chromatin remodeling complexes is presented. A compound collection was evaluated by conse...
Combined ab initio quantum mechanical and molecular mechanical (QM/MM) simulations coupled with the block-localized wave function energy decomposition (BLW-ED) method have been conducted to study the solvation of two prototypical ionic systems, acetate and methylammonium ions in aqueous solution. Calculations reveal that the electronic polarization between the targeted solutes and water is the ...
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